(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)-5-(4-iodophenyl)pyrrolidine-2,3-dione
Formula:C24H18NO6I
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)-5-(4-iodophenyl)pyrrolidine-2,3-dione is not a drug-like molecule.
| MolName | (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)-5-(4-iodophenyl)pyrrolidine-2,3-dione |
| MolecularFormula | C24H18NO6I |
| Smiles | O/C(/c(cc1)cc2c1OCCO2)=C(\C(c(cc1)ccc1I)N(Cc1ccco1)C1=O)/C1=O |
| InChI | InChI=1S/C24H18INO6/c25-16-6-3-14(4-7-16)21-20(23(28)24(29)26(21)13-17-2-1-9-30-17)22(27)15-5-8-18-19(12-15)32-11-10-31-18/h1-9,12,21,27H,10-11,13H2/t21-/m1/s1 |
| InChIK | KDHQEIGQOSIOGX-OAQYLSRUSA-N |
| TotalMolweight | 543.308 |
| Molweight | 543.308 |
| MonoisotopicMass | 543.017887 |
| CLogP | 2.9618 |
| CLogS | -4.351 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 330.6 |
| Relative PSA | 0.23243 |
| PolarSurfaceArea | 89.21 |
| Druglikeness | -6.1833 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.4375 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)-5-(4-iodophenyl)pyrrolidine-2,3-dione | 2 - (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)-5-(4-iodophenyl)pyrrolidine-2,3-dione
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